REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k60_1_A DATA FIRST_RESID -5 DATA SEQUENCE GSHMASXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXSEDEKLS FEAVRNIHKL MDDDANGDVD VEESDEFLRE DATA SEQUENCE DLNYHDPTVK HSTFHGEDKL ISVEDLWKAW KSSEVYNWTV DEVVQWLITY DATA SEQUENCE VELPQYEETF RKLQLSGHAM PRLAVTNTTM TGTVLKMTDR SHRQKLQLKA DATA SEQUENCE LDTVLFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 -5 G C 0.000 174.915 174.900 0.025 0.000 0.946 -5 G CA 0.000 45.112 45.100 0.020 0.000 0.502 -4 S N -0.388 115.329 115.700 0.029 0.000 2.537 -4 S HA 0.248 4.752 4.470 0.056 0.000 0.271 -4 S C -1.249 173.389 174.600 0.064 0.000 1.148 -4 S CA -0.984 57.243 58.200 0.044 0.000 0.868 -4 S CB 2.913 66.127 63.200 0.023 0.000 1.115 -4 S HN -0.288 8.037 8.310 0.024 0.000 0.461 -3 H N 3.296 122.366 119.070 -0.001 0.000 2.357 -3 H HA -0.259 4.298 4.556 0.001 0.000 0.301 -3 H C 1.546 176.873 175.328 -0.003 0.000 1.082 -3 H CA 3.301 59.349 56.048 -0.000 0.000 1.342 -3 H CB 0.822 30.584 29.762 -0.001 0.000 1.389 -3 H HN 0.364 8.750 8.280 0.177 0.000 0.511 -2 M N 0.184 119.762 119.600 -0.036 0.000 2.084 -2 M HA -0.271 4.132 4.480 -0.129 0.000 0.259 -2 M C -1.515 174.715 176.300 -0.117 0.000 1.072 -2 M CA 3.472 58.720 55.300 -0.086 0.000 1.107 -2 M CB 0.587 33.182 32.600 -0.008 0.000 1.299 -2 M HN -0.104 8.239 8.290 0.089 0.000 0.413 -1 A N -6.495 116.282 122.820 -0.072 0.000 2.549 -1 A HA 0.245 4.512 4.320 -0.088 0.000 0.297 -1 A C -1.138 176.420 177.584 -0.043 0.000 1.061 -1 A CA -1.116 50.879 52.037 -0.070 0.000 0.690 -1 A CB 2.013 20.972 19.000 -0.069 0.000 1.287 -1 A HN -0.491 7.634 8.150 -0.042 0.000 0.402 59 E N 5.240 125.453 120.200 0.021 0.000 2.105 59 E HA 0.098 4.459 4.350 0.019 0.000 0.285 59 E C -1.227 175.386 176.600 0.021 0.000 1.055 59 E CA 0.527 56.940 56.400 0.020 0.000 0.843 59 E CB 0.016 29.728 29.700 0.019 0.000 1.067 59 E HN 0.487 8.861 8.360 0.024 0.000 0.398 60 D N 3.571 123.983 120.400 0.021 0.000 1.756 60 D HA -0.112 4.540 4.640 0.020 0.000 0.284 60 D C -1.285 175.030 176.300 0.024 0.000 1.430 60 D CA 1.052 55.065 54.000 0.021 0.000 0.737 60 D CB 0.835 41.648 40.800 0.021 0.000 3.145 60 D HN 0.239 8.622 8.370 0.022 0.000 0.203 61 E N -0.889 119.327 120.200 0.027 0.000 2.481 61 E HA 0.053 4.422 4.350 0.031 0.000 0.301 61 E C -1.880 174.743 176.600 0.038 0.000 0.948 61 E CA -0.360 56.059 56.400 0.033 0.000 0.804 61 E CB 1.486 31.207 29.700 0.035 0.000 1.265 61 E HN -0.134 8.242 8.360 0.027 0.000 0.406 62 K N 4.757 125.181 120.400 0.040 0.000 2.307 62 K HA -0.091 4.426 4.320 0.035 -0.176 0.285 62 K C -0.135 176.503 176.600 0.063 0.000 1.073 62 K CA -0.838 55.474 56.287 0.043 0.000 0.996 62 K CB -1.439 31.083 32.500 0.037 0.000 0.994 62 K HN 0.176 8.449 8.250 0.039 0.000 0.452 63 L N 5.071 126.334 121.223 0.068 0.000 2.456 63 L HA 0.157 4.564 4.340 0.111 0.000 0.257 63 L C 0.815 177.756 176.870 0.119 0.000 1.162 63 L CA -0.827 54.072 54.840 0.099 0.000 0.808 63 L CB 1.819 43.932 42.059 0.090 0.000 1.136 63 L HN 0.134 8.782 8.230 0.054 -0.386 0.466 64 S N 2.279 118.086 115.700 0.179 0.000 2.428 64 S HA -0.205 4.341 4.470 0.126 0.000 0.230 64 S C 2.048 176.744 174.600 0.160 0.000 1.014 64 S CA 3.034 61.347 58.200 0.189 0.000 0.957 64 S CB -0.713 62.665 63.200 0.297 0.000 0.784 64 S HN 0.510 8.945 8.310 0.208 0.000 0.499 65 F N 1.638 121.585 119.950 -0.006 0.000 2.128 65 F HA -0.299 4.158 4.527 -0.117 0.000 0.295 65 F C 0.663 176.403 175.800 -0.100 0.000 1.100 65 F CA 3.648 61.568 58.000 -0.132 0.000 1.260 65 F CB 0.004 38.835 39.000 -0.282 0.000 1.009 65 F HN -0.325 8.096 8.300 0.249 0.028 0.476 66 E N -0.811 119.410 120.200 0.035 0.000 2.153 66 E HA -0.468 3.833 4.350 -0.082 0.000 0.194 66 E C 1.381 177.916 176.600 -0.108 0.000 0.988 66 E CA 2.892 59.263 56.400 -0.049 0.000 0.811 66 E CB -1.054 28.643 29.700 -0.004 0.000 0.746 66 E HN -0.026 8.411 8.360 0.129 0.000 0.466 67 A N 0.631 123.405 122.820 -0.076 0.000 1.855 67 A HA -0.293 3.984 4.320 -0.071 0.000 0.215 67 A C 1.846 179.338 177.584 -0.154 0.000 1.191 67 A CA 2.963 54.950 52.037 -0.084 0.000 0.613 67 A CB -0.462 18.515 19.000 -0.038 0.000 0.829 67 A HN -0.542 7.579 8.150 -0.026 0.013 0.442 68 V N -0.422 119.364 119.914 -0.215 0.000 2.407 68 V HA -0.443 3.522 4.120 -0.257 0.000 0.248 68 V C 1.139 177.055 176.094 -0.297 0.000 1.055 68 V CA 3.995 66.127 62.300 -0.279 0.000 1.049 68 V CB 0.104 31.770 31.823 -0.262 0.000 0.662 68 V HN 0.033 8.006 8.190 -0.178 0.110 0.455 69 R N -1.638 118.615 120.500 -0.412 0.000 2.148 69 R HA -0.338 3.788 4.340 -0.356 0.000 0.223 69 R C 1.933 178.130 176.300 -0.172 0.000 1.088 69 R CA 3.381 59.268 56.100 -0.354 0.000 0.985 69 R CB -0.970 29.079 30.300 -0.418 0.000 0.880 69 R HN 0.375 8.345 8.270 -0.500 0.000 0.451 70 N N 0.447 119.054 118.700 -0.154 0.000 2.106 70 N HA -0.200 4.481 4.740 -0.099 0.000 0.188 70 N C 1.908 177.361 175.510 -0.094 0.000 1.029 70 N CA 3.035 56.021 53.050 -0.107 0.000 0.848 70 N CB -0.009 38.423 38.487 -0.093 0.000 1.007 70 N HN -0.291 7.859 8.380 -0.180 0.122 0.423 71 I N -2.232 118.276 120.570 -0.103 0.000 2.394 71 I HA -0.442 3.671 4.170 -0.095 0.000 0.251 71 I C 1.541 177.603 176.117 -0.091 0.000 1.136 71 I CA 3.465 64.705 61.300 -0.100 0.000 1.425 71 I CB -0.417 37.516 38.000 -0.112 0.000 1.079 71 I HN -0.183 7.953 8.210 -0.123 0.000 0.425 72 H N 1.236 120.196 119.070 -0.183 0.000 2.387 72 H HA -0.288 4.163 4.556 -0.176 0.000 0.299 72 H C 1.646 176.878 175.328 -0.160 0.000 1.090 72 H CA 3.300 59.243 56.048 -0.176 0.000 1.332 72 H CB 0.677 30.328 29.762 -0.185 0.000 1.386 72 H HN -0.155 8.109 8.280 -0.026 0.000 0.516 73 K N 0.363 120.792 120.400 0.048 0.000 2.280 73 K HA -0.271 4.242 4.320 0.049 -0.164 0.202 73 K C 1.993 178.478 176.600 -0.191 0.000 1.047 73 K CA 2.028 58.295 56.287 -0.034 0.000 0.942 73 K CB -1.118 31.345 32.500 -0.062 0.000 0.739 73 K HN 0.050 8.107 8.250 0.022 0.207 0.457 74 L N -3.095 118.013 121.223 -0.193 0.000 2.129 74 L HA -0.317 3.839 4.340 -0.307 0.000 0.212 74 L C 1.532 178.198 176.870 -0.340 0.000 1.087 74 L CA 2.962 57.651 54.840 -0.251 0.000 0.757 74 L CB -0.321 41.656 42.059 -0.138 0.000 0.896 74 L HN -0.364 7.661 8.230 -0.138 0.123 0.434 75 M N -5.151 114.292 119.600 -0.263 0.000 2.398 75 M HA -0.125 4.320 4.480 -0.059 0.000 0.261 75 M C -0.117 176.073 176.300 -0.184 0.000 1.125 75 M CA 2.626 57.811 55.300 -0.192 0.000 1.183 75 M CB 1.477 33.933 32.600 -0.240 0.000 1.322 75 M HN -0.638 7.365 8.290 -0.257 0.133 0.467 76 D N -0.972 119.322 120.400 -0.176 0.000 2.453 76 D HA 0.017 4.650 4.640 -0.011 0.000 0.223 76 D C 0.262 176.511 176.300 -0.085 0.000 1.183 76 D CA -0.807 53.169 54.000 -0.039 0.000 0.933 76 D CB -0.118 40.779 40.800 0.161 0.000 1.038 76 D HN -0.336 7.791 8.370 -0.226 0.108 0.513 77 D N 8.033 128.358 120.400 -0.125 0.000 2.116 77 D HA -0.314 4.138 4.640 -0.314 0.000 0.193 77 D C 0.682 176.943 176.300 -0.064 0.000 0.998 77 D CA 2.672 56.578 54.000 -0.157 0.000 0.836 77 D CB 0.539 41.315 40.800 -0.041 0.000 0.951 77 D HN -0.144 8.184 8.370 -0.069 0.000 0.449 78 D N -4.051 116.344 120.400 -0.008 0.000 2.349 78 D HA -0.168 4.476 4.640 0.007 0.000 0.215 78 D C -0.606 175.699 176.300 0.009 0.000 1.016 78 D CA -0.018 53.988 54.000 0.011 0.000 0.870 78 D CB 0.367 41.186 40.800 0.031 0.000 0.917 78 D HN -0.672 7.926 8.370 0.009 -0.223 0.524 79 A N -0.248 122.575 122.820 0.005 0.000 2.251 79 A HA -0.392 4.150 4.320 0.038 -0.199 0.283 79 A C -0.549 177.028 177.584 -0.010 0.000 1.415 79 A CA 0.870 52.906 52.037 -0.002 0.000 0.742 79 A CB -2.464 16.511 19.000 -0.041 0.000 1.151 79 A HN -0.396 7.560 8.150 0.003 0.196 0.354 80 N N -0.862 117.847 118.700 0.015 0.000 2.280 80 N HA -0.104 4.645 4.740 0.015 0.000 0.192 80 N C 0.865 176.369 175.510 -0.009 0.000 1.109 80 N CA 0.122 53.181 53.050 0.017 0.000 0.855 80 N CB 1.531 40.042 38.487 0.040 0.000 0.974 80 N HN 0.309 9.206 8.380 0.044 -0.490 0.482 81 G N 0.830 109.587 108.800 -0.071 0.000 2.213 81 G HA2 -0.358 3.403 3.960 -0.333 0.000 0.226 81 G HA3 -0.358 3.553 3.960 -0.083 0.000 0.226 81 G C -2.404 172.415 174.900 -0.136 0.000 0.992 81 G CA 0.069 45.066 45.100 -0.171 0.000 0.632 81 G HN -0.114 8.203 8.290 -0.065 -0.066 0.511 82 D N -1.874 118.573 120.400 0.079 0.000 2.990 82 D HA 0.813 5.931 4.640 0.399 -0.239 0.227 82 D C -1.246 175.208 176.300 0.257 0.000 1.249 82 D CA -1.599 52.545 54.000 0.240 0.000 0.891 82 D CB 3.288 44.199 40.800 0.186 0.000 1.647 82 D HN -0.823 7.600 8.370 0.078 -0.007 0.530 83 V N 2.144 122.218 119.914 0.268 0.000 2.461 83 V HA -0.002 4.410 4.120 0.136 -0.211 0.275 83 V C -1.768 174.402 176.094 0.127 0.000 1.047 83 V CA -1.308 61.074 62.300 0.136 0.000 0.955 83 V CB 1.903 33.722 31.823 -0.008 0.000 0.988 83 V HN 0.623 8.899 8.190 0.321 0.107 0.471 84 D N 7.731 128.191 120.400 0.101 0.000 2.340 84 D HA 0.163 4.840 4.640 0.062 0.000 0.251 84 D C 1.103 177.445 176.300 0.070 0.000 1.080 84 D CA -1.666 52.377 54.000 0.071 0.000 0.971 84 D CB 2.864 43.696 40.800 0.053 0.000 1.137 84 D HN -0.527 8.129 8.370 0.096 -0.229 0.475 85 V N -2.157 117.765 119.914 0.013 0.000 2.324 85 V HA -0.260 3.833 4.120 -0.045 0.000 0.250 85 V C 1.827 177.938 176.094 0.028 0.000 1.060 85 V CA 3.320 65.603 62.300 -0.029 0.000 1.042 85 V CB 0.040 31.799 31.823 -0.106 0.000 0.650 85 V HN 0.488 8.671 8.190 -0.011 0.000 0.450 86 E N -1.351 118.869 120.200 0.033 0.000 2.150 86 E HA -0.165 4.203 4.350 0.030 0.000 0.193 86 E C 2.743 179.396 176.600 0.090 0.000 0.985 86 E CA 2.417 58.844 56.400 0.045 0.000 0.814 86 E CB -0.740 28.980 29.700 0.035 0.000 0.752 86 E HN -0.302 8.322 8.360 0.024 -0.250 0.466 87 E N -0.793 119.473 120.200 0.111 0.000 2.072 87 E HA -0.202 4.250 4.350 0.170 0.000 0.191 87 E C 1.601 178.362 176.600 0.268 0.000 0.985 87 E CA 2.412 58.908 56.400 0.160 0.000 0.801 87 E CB -0.050 29.716 29.700 0.110 0.000 0.750 87 E HN -0.350 7.925 8.360 0.091 0.139 0.452 88 S N -4.369 111.464 115.700 0.221 0.000 2.603 88 S HA -0.004 4.792 4.470 0.340 -0.121 0.220 88 S C 0.791 175.517 174.600 0.209 0.000 0.967 88 S CA 0.299 58.655 58.200 0.260 0.000 0.920 88 S CB 0.089 63.428 63.200 0.231 0.000 0.773 88 S HN -0.486 7.928 8.310 0.173 0.000 0.529 89 D N 2.184 122.659 120.400 0.126 0.000 2.205 89 D HA -0.445 4.225 4.640 0.050 0.000 0.190 89 D C 0.944 177.211 176.300 -0.055 0.000 1.002 89 D CA 3.620 57.634 54.000 0.023 0.000 0.848 89 D CB 0.267 41.058 40.800 -0.015 0.000 0.975 89 D HN -0.548 7.719 8.370 0.145 0.189 0.449 90 E N -3.061 117.008 120.200 -0.219 0.000 2.122 90 E HA -0.198 4.057 4.350 -0.158 0.000 0.190 90 E C 1.958 178.440 176.600 -0.196 0.000 0.977 90 E CA 1.902 58.138 56.400 -0.274 0.000 0.820 90 E CB -0.244 29.202 29.700 -0.424 0.000 0.770 90 E HN 0.156 8.327 8.360 -0.315 0.000 0.462 91 F N -0.231 119.717 119.950 -0.004 0.000 2.011 91 F HA -0.343 4.175 4.527 -0.016 0.000 0.296 91 F C 2.159 177.936 175.800 -0.039 0.000 1.144 91 F CA 3.217 61.205 58.000 -0.019 0.000 1.185 91 F CB -0.674 38.311 39.000 -0.025 0.000 0.961 91 F HN -0.491 7.587 8.300 -0.315 0.033 0.485 92 L N -1.315 119.988 121.223 0.133 0.000 2.012 92 L HA -0.473 3.853 4.340 -0.023 0.000 0.210 92 L C 1.353 178.212 176.870 -0.018 0.000 1.073 92 L CA 3.434 58.263 54.840 -0.018 0.000 0.748 92 L CB -0.483 41.452 42.059 -0.207 0.000 0.891 92 L HN -0.007 8.215 8.230 0.172 0.111 0.431 93 R N -2.164 118.335 120.500 -0.002 0.000 2.132 93 R HA -0.508 3.899 4.340 -0.028 -0.084 0.233 93 R C 2.761 179.059 176.300 -0.003 0.000 1.125 93 R CA 4.031 60.121 56.100 -0.017 0.000 0.914 93 R CB -0.429 29.853 30.300 -0.030 0.000 0.845 93 R HN -0.477 7.808 8.270 0.024 0.000 0.431 94 E N -2.366 117.841 120.200 0.011 0.000 2.075 94 E HA -0.123 4.266 4.350 0.065 0.000 0.190 94 E C 2.815 179.469 176.600 0.089 0.000 0.969 94 E CA 2.108 58.535 56.400 0.045 0.000 0.815 94 E CB 0.042 29.748 29.700 0.009 0.000 0.776 94 E HN -0.146 8.212 8.360 -0.003 0.000 0.457 95 D N -1.257 119.194 120.400 0.086 0.000 2.263 95 D HA -0.200 4.499 4.640 0.098 0.000 0.208 95 D C 0.800 177.158 176.300 0.097 0.000 0.971 95 D CA 3.105 57.171 54.000 0.109 0.000 0.867 95 D CB 0.182 41.091 40.800 0.182 0.000 0.929 95 D HN -0.116 8.300 8.370 0.076 0.000 0.492 96 L N -9.011 112.266 121.223 0.091 0.000 3.066 96 L HA 0.321 4.742 4.340 0.136 0.000 0.272 96 L C 0.066 177.030 176.870 0.155 0.000 1.101 96 L CA 1.187 56.093 54.840 0.109 0.000 1.022 96 L CB 0.893 42.980 42.059 0.046 0.000 1.600 96 L HN -0.595 7.670 8.230 0.069 0.007 0.559 97 N N -2.629 116.101 118.700 0.051 0.000 2.353 97 N HA -0.035 4.623 4.740 -0.136 0.000 0.185 97 N C -0.061 175.271 175.510 -0.297 0.000 1.098 97 N CA 0.507 53.491 53.050 -0.110 0.000 0.872 97 N CB 1.921 40.337 38.487 -0.118 0.000 0.970 97 N HN -0.368 7.948 8.380 0.033 0.083 0.467 98 Y N -6.443 113.877 120.300 0.034 0.000 4.396 98 Y HA -0.451 4.233 4.550 0.031 -0.116 0.216 98 Y C -1.457 174.511 175.900 0.112 0.000 1.080 98 Y CA 1.304 59.434 58.100 0.049 0.000 1.811 98 Y CB -3.249 35.233 38.460 0.037 0.000 1.591 98 Y HN -0.254 7.998 8.280 0.190 0.142 0.626 99 H N -0.879 118.120 119.070 -0.117 0.000 5.007 99 H HA 0.179 4.718 4.556 -0.029 0.000 0.097 99 H C -1.964 173.321 175.328 -0.072 0.000 1.290 99 H CA 0.775 56.767 56.048 -0.093 0.000 0.819 99 H CB 2.155 31.826 29.762 -0.152 0.000 1.359 99 H HN -0.471 7.691 8.280 -0.047 0.090 0.119 100 D N -0.484 119.903 120.400 -0.022 0.000 2.787 100 D HA 0.323 4.909 4.640 -0.091 0.000 0.246 100 D C -1.774 174.530 176.300 0.008 0.000 1.150 100 D CA -2.591 51.388 54.000 -0.036 0.000 0.864 100 D CB 1.543 42.351 40.800 0.012 0.000 1.481 100 D HN -0.082 8.364 8.370 0.127 0.000 0.509 101 P HA 0.309 5.006 4.420 -0.057 -0.312 0.249 101 P C 0.454 177.829 177.300 0.124 0.000 1.229 101 P CA 0.445 63.554 63.100 0.016 0.000 0.788 101 P CB 0.790 32.491 31.700 0.001 0.000 1.072 102 T N 1.795 116.439 114.554 0.150 0.000 2.803 102 T HA -0.308 4.174 4.350 0.220 0.000 0.269 102 T C 1.756 176.549 174.700 0.154 0.000 1.052 102 T CA 5.077 67.277 62.100 0.166 0.000 1.136 102 T CB -0.783 68.148 68.868 0.105 0.000 0.864 102 T HN -0.339 7.877 8.240 0.108 0.088 0.467 103 V N 1.865 121.839 119.914 0.101 0.000 2.237 103 V HA -0.469 3.735 4.120 0.140 0.000 0.245 103 V C 1.842 178.052 176.094 0.194 0.000 1.046 103 V CA 4.526 66.892 62.300 0.111 0.000 1.007 103 V CB -0.579 31.234 31.823 -0.016 0.000 0.638 103 V HN -0.736 7.469 8.190 0.064 0.024 0.445 104 K N -1.475 118.998 120.400 0.123 0.000 2.103 104 K HA -0.261 4.241 4.320 0.305 0.000 0.204 104 K C 2.850 179.560 176.600 0.183 0.000 1.052 104 K CA 2.673 59.051 56.287 0.151 0.000 0.945 104 K CB -0.450 32.061 32.500 0.019 0.000 0.722 104 K HN -0.827 7.656 8.250 0.037 -0.211 0.443 105 H N -0.644 118.515 119.070 0.148 0.000 2.270 105 H HA -0.157 4.507 4.556 0.180 0.000 0.299 105 H C 2.425 177.871 175.328 0.196 0.000 1.077 105 H CA 3.932 60.074 56.048 0.156 0.000 1.294 105 H CB 0.015 29.830 29.762 0.089 0.000 1.371 105 H HN 0.520 8.759 8.280 0.111 0.108 0.491 106 S N -0.929 114.949 115.700 0.296 0.000 2.489 106 S HA 0.020 4.618 4.470 0.213 0.000 0.228 106 S C 1.924 176.643 174.600 0.199 0.000 0.995 106 S CA 2.411 60.739 58.200 0.213 0.000 0.934 106 S CB 0.070 63.361 63.200 0.152 0.000 0.771 106 S HN 0.044 8.420 8.310 0.286 0.106 0.522 107 T N 4.534 119.231 114.554 0.239 0.000 2.851 107 T HA -0.233 4.202 4.350 0.140 0.000 0.262 107 T C 0.708 175.515 174.700 0.179 0.000 1.043 107 T CA 4.260 66.481 62.100 0.203 0.000 1.140 107 T CB 0.126 69.171 68.868 0.295 0.000 0.872 107 T HN -0.162 8.219 8.240 0.269 0.020 0.446 108 F N 0.690 120.709 119.950 0.114 0.000 2.053 108 F HA -0.259 4.287 4.527 0.032 0.000 0.292 108 F C 1.205 177.064 175.800 0.098 0.000 1.125 108 F CA 2.742 60.794 58.000 0.086 0.000 1.193 108 F CB 0.633 39.695 39.000 0.105 0.000 0.996 108 F HN -0.256 8.290 8.300 0.410 0.000 0.470 109 H N -1.894 117.253 119.070 0.128 0.000 2.317 109 H HA -0.136 4.320 4.556 -0.167 0.000 0.304 109 H C 1.587 176.900 175.328 -0.024 0.000 1.067 109 H CA 3.417 59.470 56.048 0.008 0.000 1.352 109 H CB 1.935 31.785 29.762 0.147 0.000 1.398 109 H HN -0.153 8.428 8.280 0.501 0.000 0.510 110 G N -1.908 107.025 108.800 0.222 0.000 3.211 110 G HA2 -0.394 3.862 3.960 0.111 0.000 0.206 110 G HA3 -0.394 3.602 3.960 0.061 0.000 0.206 110 G C -0.277 174.713 174.900 0.149 0.000 1.418 110 G CA 0.728 45.905 45.100 0.129 0.000 0.958 110 G HN -0.432 8.032 8.290 0.290 0.000 0.567 111 E N 1.719 122.049 120.200 0.217 0.000 2.385 111 E HA 0.018 4.423 4.350 0.092 0.000 0.194 111 E C -0.868 175.783 176.600 0.085 0.000 1.013 111 E CA 0.312 56.802 56.400 0.151 0.000 0.866 111 E CB 0.703 30.499 29.700 0.161 0.000 0.832 111 E HN -0.051 8.429 8.360 0.313 0.067 0.500 112 D N -4.181 116.250 120.400 0.051 0.000 3.009 112 D HA 0.016 4.577 4.640 -0.131 0.000 0.318 112 D C -1.787 174.395 176.300 -0.196 0.000 1.273 112 D CA -0.142 53.721 54.000 -0.227 0.000 1.001 112 D CB 2.885 43.386 40.800 -0.497 0.000 1.411 112 D HN -0.406 8.074 8.370 0.264 0.048 0.577 113 K N -0.676 119.565 120.400 -0.265 0.000 2.469 113 K HA 0.233 4.629 4.320 0.128 0.000 0.204 113 K C -0.435 176.246 176.600 0.135 0.000 1.047 113 K CA -0.639 55.596 56.287 -0.087 0.000 1.072 113 K CB -0.025 32.154 32.500 -0.534 0.000 0.863 113 K HN 0.282 8.324 8.250 -0.346 0.000 0.530 114 L N 0.302 121.522 121.223 -0.004 0.000 2.290 114 L HA 0.466 5.149 4.340 0.191 -0.229 0.284 114 L C -0.585 176.586 176.870 0.502 0.000 1.078 114 L CA -0.626 54.346 54.840 0.219 0.000 0.815 114 L CB 0.574 42.729 42.059 0.160 0.000 1.162 114 L HN -0.772 7.186 8.230 -0.454 0.000 0.435 115 I N 3.852 124.641 120.570 0.365 0.000 2.412 115 I HA 0.273 4.803 4.170 0.600 0.000 0.296 115 I C -1.082 175.317 176.117 0.469 0.000 0.987 115 I CA -2.211 59.272 61.300 0.305 0.000 1.180 115 I CB 1.305 39.193 38.000 -0.187 0.000 1.340 115 I HN -0.309 8.052 8.210 0.251 0.000 0.455 116 S N 5.958 121.972 115.700 0.523 0.000 2.526 116 S HA 0.619 5.504 4.470 0.360 -0.199 0.293 116 S C 1.082 175.784 174.600 0.169 0.000 1.092 116 S CA -1.833 56.588 58.200 0.368 0.000 0.980 116 S CB 2.591 65.964 63.200 0.288 0.000 1.048 116 S HN 0.135 8.816 8.310 0.619 0.000 0.483 117 V N 5.942 125.671 119.914 -0.309 0.000 2.255 117 V HA -0.464 3.527 4.120 -0.215 0.000 0.247 117 V C 1.434 177.536 176.094 0.014 0.000 1.051 117 V CA 4.529 66.641 62.300 -0.314 0.000 1.018 117 V CB -0.587 30.912 31.823 -0.540 0.000 0.641 117 V HN 0.739 8.501 8.190 -0.524 0.114 0.445 118 E N -0.601 119.663 120.200 0.106 0.000 2.204 118 E HA -0.399 4.160 4.350 0.348 0.000 0.194 118 E C 1.687 178.472 176.600 0.309 0.000 0.989 118 E CA 3.127 59.679 56.400 0.254 0.000 0.824 118 E CB -1.014 28.798 29.700 0.188 0.000 0.756 118 E HN 0.353 8.743 8.360 0.050 0.000 0.477 119 D N 0.299 120.867 120.400 0.279 0.000 2.183 119 D HA -0.182 4.607 4.640 0.248 0.000 0.203 119 D C 2.094 178.676 176.300 0.470 0.000 0.969 119 D CA 2.720 56.922 54.000 0.336 0.000 0.842 119 D CB -0.110 40.904 40.800 0.357 0.000 0.957 119 D HN -0.103 8.296 8.370 0.232 0.110 0.484 120 L N 0.126 121.601 121.223 0.421 0.000 2.017 120 L HA -0.377 4.178 4.340 0.359 0.000 0.208 120 L C 1.777 178.850 176.870 0.340 0.000 1.073 120 L CA 3.373 58.388 54.840 0.291 0.000 0.745 120 L CB -0.306 41.798 42.059 0.075 0.000 0.894 120 L HN 0.237 8.480 8.230 0.340 0.191 0.432 121 W N -0.435 120.965 121.300 0.166 0.000 2.317 121 W HA -0.591 4.315 4.660 0.410 0.000 0.318 121 W C 1.664 178.328 176.519 0.241 0.000 1.227 121 W CA 3.946 61.459 57.345 0.280 0.000 1.269 121 W CB 0.017 29.631 29.460 0.256 0.000 1.155 121 W HN 0.563 8.835 8.180 0.432 0.167 0.484 122 K N -2.493 118.120 120.400 0.355 0.000 2.057 122 K HA -0.419 3.929 4.320 0.046 0.000 0.207 122 K C 2.620 179.234 176.600 0.023 0.000 1.049 122 K CA 2.696 59.062 56.287 0.131 0.000 0.931 122 K CB -0.628 31.956 32.500 0.140 0.000 0.714 122 K HN -0.169 8.358 8.250 0.461 0.000 0.440 123 A N -0.522 122.381 122.820 0.140 0.000 1.877 123 A HA -0.232 4.108 4.320 0.032 0.000 0.216 123 A C 1.771 179.393 177.584 0.063 0.000 1.186 123 A CA 3.005 55.118 52.037 0.126 0.000 0.620 123 A CB -0.594 18.623 19.000 0.363 0.000 0.822 123 A HN 0.064 8.185 8.150 0.246 0.177 0.443 124 W N 0.191 121.421 121.300 -0.117 0.000 2.318 124 W HA -0.358 4.217 4.660 -0.141 0.000 0.313 124 W C 2.240 178.564 176.519 -0.325 0.000 1.221 124 W CA 3.297 60.520 57.345 -0.204 0.000 1.266 124 W CB -0.314 29.002 29.460 -0.240 0.000 1.150 124 W HN 0.664 8.894 8.180 0.289 0.123 0.496 125 K N -1.639 118.262 120.400 -0.831 0.000 2.280 125 K HA -0.296 2.680 4.320 -2.240 0.000 0.202 125 K C 1.263 177.513 176.600 -0.584 0.000 1.047 125 K CA 2.634 58.148 56.287 -1.288 0.000 0.942 125 K CB -0.383 31.386 32.500 -1.219 0.000 0.739 125 K HN -0.220 7.707 8.250 -0.538 0.000 0.457 126 S N -3.723 111.769 115.700 -0.346 0.000 2.524 126 S HA 0.102 4.442 4.470 -0.216 0.000 0.215 126 S C -0.195 174.282 174.600 -0.205 0.000 0.986 126 S CA -0.228 57.838 58.200 -0.223 0.000 0.911 126 S CB 0.804 63.908 63.200 -0.160 0.000 0.805 126 S HN -0.417 7.529 8.310 -0.296 0.187 0.501 127 S N 1.584 117.156 115.700 -0.214 0.000 2.693 127 S HA 0.019 4.357 4.470 -0.221 0.000 0.276 127 S C 0.954 175.329 174.600 -0.375 0.000 1.192 127 S CA -0.197 57.866 58.200 -0.228 0.000 0.994 127 S CB 1.542 64.669 63.200 -0.123 0.000 1.012 127 S HN -0.521 7.458 8.310 -0.231 0.192 0.550 128 E N 2.580 122.452 120.200 -0.548 0.000 2.130 128 E HA -0.375 3.464 4.350 -0.851 0.000 0.196 128 E C 1.458 177.176 176.600 -1.469 0.000 0.998 128 E CA 3.130 58.888 56.400 -1.070 0.000 0.806 128 E CB -0.748 28.166 29.700 -1.311 0.000 0.738 128 E HN 0.662 8.761 8.360 -0.435 0.000 0.459 129 V N -0.222 119.148 119.914 -0.907 0.000 2.250 129 V HA -0.416 3.560 4.120 -0.240 0.000 0.250 129 V C 1.570 177.589 176.094 -0.125 0.000 1.060 129 V CA 3.780 65.882 62.300 -0.330 0.000 1.030 129 V CB -0.411 31.479 31.823 0.111 0.000 0.643 129 V HN -0.230 7.550 8.190 -0.644 0.024 0.445 130 Y N -3.050 117.034 120.300 -0.360 0.000 2.571 130 Y HA -0.175 4.213 4.550 -0.271 0.000 0.294 130 Y C 0.572 176.268 175.900 -0.341 0.000 1.141 130 Y CA 2.092 59.912 58.100 -0.466 0.000 1.308 130 Y CB -0.017 37.863 38.460 -0.967 0.000 1.002 130 Y HN -0.622 7.546 8.280 -0.188 0.000 0.551 131 N N -2.464 116.029 118.700 -0.346 0.000 2.415 131 N HA -0.033 4.534 4.740 -0.288 0.000 0.176 131 N C -0.254 175.152 175.510 -0.173 0.000 1.042 131 N CA 1.022 53.884 53.050 -0.314 0.000 0.902 131 N CB 0.923 39.202 38.487 -0.346 0.000 0.986 131 N HN -0.671 7.272 8.380 -0.441 0.173 0.447 132 W N 0.492 121.688 121.300 -0.172 0.000 2.446 132 W HA 0.046 4.609 4.660 -0.162 0.000 0.316 132 W C -0.191 176.254 176.519 -0.124 0.000 1.376 132 W CA -0.568 56.678 57.345 -0.165 0.000 1.300 132 W CB -1.087 28.237 29.460 -0.227 0.000 1.351 132 W HN -0.549 7.328 8.180 -0.243 0.157 0.530 133 T N 3.370 117.998 114.554 0.123 0.000 2.793 133 T HA 0.032 4.395 4.350 0.023 0.000 0.299 133 T C 1.088 175.809 174.700 0.035 0.000 1.038 133 T CA -2.289 59.836 62.100 0.042 0.000 0.948 133 T CB 1.377 70.250 68.868 0.009 0.000 1.231 133 T HN -0.003 8.326 8.240 0.148 0.000 0.538 134 V N 0.065 119.986 119.914 0.012 0.000 2.343 134 V HA -0.309 4.033 4.120 0.038 -0.200 0.247 134 V C 1.937 177.970 176.094 -0.102 0.000 1.051 134 V CA 3.523 65.819 62.300 -0.007 0.000 1.036 134 V CB 0.069 31.906 31.823 0.024 0.000 0.654 134 V HN 0.304 8.500 8.190 0.010 0.000 0.451 135 D N -1.136 119.190 120.400 -0.123 0.000 2.104 135 D HA -0.301 4.188 4.640 -0.251 0.000 0.194 135 D C 1.623 177.841 176.300 -0.136 0.000 0.994 135 D CA 4.164 58.068 54.000 -0.162 0.000 0.830 135 D CB -0.452 40.280 40.800 -0.113 0.000 0.959 135 D HN 0.346 8.666 8.370 -0.083 0.000 0.452 136 E N -0.826 119.301 120.200 -0.121 0.000 2.051 136 E HA -0.282 4.101 4.350 -0.242 -0.178 0.192 136 E C 2.772 179.228 176.600 -0.240 0.000 0.991 136 E CA 2.912 59.170 56.400 -0.237 0.000 0.799 136 E CB -0.487 29.053 29.700 -0.267 0.000 0.748 136 E HN 0.105 8.418 8.360 -0.078 0.000 0.449 137 V N 0.200 120.052 119.914 -0.104 0.000 2.490 137 V HA -0.404 3.715 4.120 -0.002 0.000 0.250 137 V C 1.892 178.027 176.094 0.069 0.000 1.061 137 V CA 3.703 66.013 62.300 0.018 0.000 1.064 137 V CB 0.017 31.900 31.823 0.100 0.000 0.670 137 V HN 0.156 8.314 8.190 -0.053 0.000 0.461 138 V N 0.493 120.400 119.914 -0.011 0.000 2.295 138 V HA -0.576 3.586 4.120 0.071 0.000 0.246 138 V C 1.365 177.423 176.094 -0.060 0.000 1.049 138 V CA 5.476 67.762 62.300 -0.023 0.000 1.024 138 V CB -0.161 31.567 31.823 -0.157 0.000 0.648 138 V HN 0.326 8.283 8.190 -0.066 0.193 0.447 139 Q N -0.782 118.971 119.800 -0.079 0.000 2.224 139 Q HA -0.307 3.930 4.340 -0.171 0.000 0.203 139 Q C 2.403 178.416 176.000 0.022 0.000 0.970 139 Q CA 2.886 58.640 55.803 -0.082 0.000 0.865 139 Q CB -0.557 28.139 28.738 -0.071 0.000 0.922 139 Q HN -0.221 7.995 8.270 -0.090 0.000 0.445 140 W N 1.390 122.578 121.300 -0.188 0.000 2.407 140 W HA -0.261 4.369 4.660 -0.049 0.000 0.305 140 W C 1.807 178.334 176.519 0.014 0.000 1.196 140 W CA 2.794 60.064 57.345 -0.125 0.000 1.311 140 W CB 1.094 30.366 29.460 -0.314 0.000 1.135 140 W HN -0.009 8.158 8.180 0.158 0.108 0.514 141 L N -1.624 119.698 121.223 0.165 0.000 2.083 141 L HA -0.350 4.062 4.340 0.119 0.000 0.209 141 L C 1.633 178.521 176.870 0.029 0.000 1.083 141 L CA 3.519 58.426 54.840 0.112 0.000 0.752 141 L CB -0.591 41.561 42.059 0.154 0.000 0.899 141 L HN 0.390 8.620 8.230 0.197 0.119 0.433 142 I N -5.940 114.611 120.570 -0.031 0.000 2.233 142 I HA -0.424 3.728 4.170 -0.031 0.000 0.243 142 I C 1.743 177.776 176.117 -0.141 0.000 1.093 142 I CA 3.449 64.694 61.300 -0.092 0.000 1.380 142 I CB -0.554 37.313 38.000 -0.221 0.000 1.067 142 I HN -0.258 7.930 8.210 -0.036 0.000 0.413 143 T N -0.333 114.103 114.554 -0.197 0.000 3.035 143 T HA -0.267 3.914 4.350 -0.282 0.000 0.268 143 T C 0.948 175.347 174.700 -0.502 0.000 1.109 143 T CA 3.222 65.127 62.100 -0.326 0.000 1.119 143 T CB 0.267 68.926 68.868 -0.348 0.000 0.900 143 T HN -0.315 7.827 8.240 -0.164 0.000 0.503 144 Y N -2.337 117.733 120.300 -0.383 0.000 2.576 144 Y HA 0.101 4.445 4.550 -0.344 0.000 0.282 144 Y C 0.746 176.515 175.900 -0.218 0.000 1.139 144 Y CA 2.381 60.259 58.100 -0.371 0.000 1.265 144 Y CB 1.801 39.917 38.460 -0.574 0.000 1.376 144 Y HN -0.400 7.738 8.280 -0.158 0.047 0.511 145 V N -4.806 115.116 119.914 0.013 0.000 2.719 145 V HA -0.327 3.798 4.120 0.010 0.000 0.252 145 V C -0.672 175.416 176.094 -0.009 0.000 1.065 145 V CA 1.842 64.152 62.300 0.015 0.000 1.086 145 V CB 0.717 32.573 31.823 0.056 0.000 0.700 145 V HN -0.385 7.706 8.190 0.016 0.109 0.467 146 E N -6.881 113.300 120.200 -0.032 0.000 2.553 146 E HA -0.390 4.077 4.350 -0.057 -0.151 0.264 146 E C -1.290 175.322 176.600 0.019 0.000 1.068 146 E CA 0.369 56.748 56.400 -0.035 0.000 0.774 146 E CB -2.198 27.467 29.700 -0.058 0.000 1.349 146 E HN -0.495 7.718 8.360 -0.049 0.118 0.404 147 L N 0.388 121.646 121.223 0.059 0.000 2.283 147 L HA 0.406 4.801 4.340 0.091 0.000 0.281 147 L C -1.862 175.114 176.870 0.177 0.000 1.033 147 L CA -3.047 51.860 54.840 0.111 0.000 0.848 147 L CB 0.271 42.417 42.059 0.144 0.000 1.226 147 L HN -0.960 7.280 8.230 0.050 0.020 0.429 148 P HA 0.148 4.866 4.420 0.497 0.000 0.255 148 P C -0.670 176.782 177.300 0.253 0.000 1.427 148 P CA -0.196 63.094 63.100 0.318 0.000 0.863 148 P CB 0.122 31.933 31.700 0.186 0.000 1.444 149 Q N -1.055 118.848 119.800 0.172 0.000 2.246 149 Q HA 0.036 4.348 4.340 -0.048 0.000 0.202 149 Q C 0.459 176.473 176.000 0.024 0.000 0.883 149 Q CA -0.508 55.315 55.803 0.032 0.000 0.952 149 Q CB -1.326 27.434 28.738 0.036 0.000 1.078 149 Q HN 0.370 8.612 8.270 0.201 0.148 0.493 150 Y N -1.184 119.184 120.300 0.113 0.000 2.207 150 Y HA -0.476 4.183 4.550 0.182 0.000 0.287 150 Y C 1.423 177.519 175.900 0.327 0.000 1.156 150 Y CA 2.658 60.872 58.100 0.189 0.000 1.182 150 Y CB -1.536 37.015 38.460 0.151 0.000 0.979 150 Y HN -0.493 7.924 8.280 0.440 0.127 0.521 151 E N -0.338 119.560 120.200 -0.503 0.000 2.023 151 E HA -0.417 4.073 4.350 0.233 0.000 0.196 151 E C 2.328 178.757 176.600 -0.287 0.000 1.003 151 E CA 3.472 59.722 56.400 -0.249 0.000 0.809 151 E CB -0.769 28.664 29.700 -0.444 0.000 0.755 151 E HN 0.293 7.869 8.360 -1.277 0.018 0.449 152 E N -2.775 117.290 120.200 -0.226 0.000 2.051 152 E HA -0.278 3.935 4.350 -0.229 0.000 0.192 152 E C 2.749 179.270 176.600 -0.132 0.000 0.991 152 E CA 2.878 59.167 56.400 -0.184 0.000 0.799 152 E CB -0.672 28.952 29.700 -0.128 0.000 0.748 152 E HN -0.383 7.833 8.360 -0.241 0.000 0.449 153 T N 1.727 116.267 114.554 -0.024 0.000 2.777 153 T HA -0.256 4.104 4.350 0.018 0.000 0.266 153 T C 1.317 176.070 174.700 0.088 0.000 1.040 153 T CA 3.934 66.065 62.100 0.052 0.000 1.141 153 T CB -0.080 68.865 68.868 0.128 0.000 0.868 153 T HN 0.091 8.331 8.240 -0.001 0.000 0.444 154 F N 0.887 120.871 119.950 0.056 0.000 2.186 154 F HA -0.243 4.327 4.527 0.071 0.000 0.299 154 F C 1.259 177.082 175.800 0.038 0.000 1.090 154 F CA 2.226 60.265 58.000 0.065 0.000 1.307 154 F CB -0.719 38.338 39.000 0.095 0.000 1.019 154 F HN 0.108 8.479 8.300 0.298 0.108 0.489 155 R N -0.697 119.362 120.500 -0.734 0.000 2.189 155 R HA -0.180 3.845 4.340 -0.525 0.000 0.218 155 R C 1.447 177.615 176.300 -0.221 0.000 1.074 155 R CA 2.407 58.163 56.100 -0.573 0.000 0.991 155 R CB -0.336 29.583 30.300 -0.635 0.000 0.883 155 R HN -0.092 7.678 8.270 -0.833 0.000 0.457 156 K N -1.976 118.339 120.400 -0.142 0.000 2.021 156 K HA -0.061 4.218 4.320 -0.069 0.000 0.205 156 K C 1.577 178.169 176.600 -0.013 0.000 1.047 156 K CA 1.749 57.998 56.287 -0.063 0.000 0.943 156 K CB 0.792 33.268 32.500 -0.040 0.000 0.725 156 K HN -0.106 7.917 8.250 -0.158 0.132 0.439 157 L N -9.815 111.423 121.223 0.024 0.000 2.749 157 L HA 0.306 4.666 4.340 0.033 0.000 0.242 157 L C -0.449 176.467 176.870 0.076 0.000 1.103 157 L CA -0.556 54.315 54.840 0.051 0.000 0.906 157 L CB 0.978 43.077 42.059 0.066 0.000 1.228 157 L HN -0.092 8.160 8.230 0.036 0.000 0.517 158 Q N -2.252 117.618 119.800 0.117 0.000 2.401 158 Q HA -0.455 4.141 4.340 0.277 -0.090 0.355 158 Q C -1.425 174.665 176.000 0.150 0.000 1.355 158 Q CA 0.449 56.355 55.803 0.172 0.000 0.971 158 Q CB -2.018 26.797 28.738 0.129 0.000 1.102 158 Q HN -0.420 7.812 8.270 0.108 0.103 0.309 159 L N -4.362 116.970 121.223 0.183 0.000 2.431 159 L HA 0.281 4.708 4.340 0.146 0.000 0.260 159 L C -1.185 175.773 176.870 0.146 0.000 1.098 159 L CA -0.980 53.957 54.840 0.161 0.000 0.800 159 L CB 1.916 44.079 42.059 0.173 0.000 1.210 159 L HN -0.243 8.130 8.230 0.238 0.000 0.465 160 S N -4.142 111.653 115.700 0.158 0.000 2.715 160 S HA 0.091 4.646 4.470 0.141 0.000 0.284 160 S C 0.741 175.469 174.600 0.214 0.000 1.216 160 S CA -0.594 57.698 58.200 0.154 0.000 0.970 160 S CB 1.136 64.399 63.200 0.104 0.000 1.273 160 S HN -0.268 8.148 8.310 0.178 0.000 0.509 161 G N -0.819 108.111 108.800 0.215 0.000 2.470 161 G HA2 -0.217 3.930 3.960 0.337 0.000 0.220 161 G HA3 -0.217 4.060 3.960 0.228 -0.180 0.220 161 G C 0.652 175.865 174.900 0.521 0.000 1.121 161 G CA 2.363 47.652 45.100 0.316 0.000 0.766 161 G HN 0.338 8.714 8.290 0.143 0.000 0.553 162 H N 2.460 121.723 119.070 0.321 0.000 2.415 162 H HA -0.103 4.880 4.556 0.712 0.000 0.297 162 H C 0.951 176.394 175.328 0.191 0.000 1.048 162 H CA 2.831 59.113 56.048 0.390 0.000 1.365 162 H CB 0.282 30.210 29.762 0.276 0.000 1.421 162 H HN -0.672 7.792 8.280 0.358 0.030 0.533 163 A N -0.319 122.713 122.820 0.353 0.000 1.969 163 A HA -0.285 4.196 4.320 0.268 0.000 0.218 163 A C 1.999 179.677 177.584 0.156 0.000 1.169 163 A CA 2.714 54.893 52.037 0.236 0.000 0.635 163 A CB -0.686 18.425 19.000 0.185 0.000 0.810 163 A HN -0.474 7.793 8.150 0.331 0.082 0.445 164 M N -1.683 118.015 119.600 0.164 0.000 2.110 164 M HA -0.277 4.278 4.480 0.125 0.000 0.257 164 M C -1.043 175.261 176.300 0.007 0.000 1.071 164 M CA 4.274 59.644 55.300 0.116 0.000 1.096 164 M CB -2.983 29.721 32.600 0.174 0.000 1.300 164 M HN 0.379 8.789 8.290 0.219 0.012 0.411 165 P HA -0.030 4.282 4.420 -0.178 0.000 0.218 165 P C 1.527 178.749 177.300 -0.130 0.000 1.152 165 P CA 1.950 64.916 63.100 -0.222 0.000 0.826 165 P CB -0.474 30.909 31.700 -0.529 0.000 0.790 166 R N -0.226 120.239 120.500 -0.060 0.000 2.152 166 R HA -0.239 4.086 4.340 -0.024 0.000 0.232 166 R C 2.393 178.706 176.300 0.021 0.000 1.117 166 R CA 2.344 58.452 56.100 0.013 0.000 0.981 166 R CB -0.888 29.486 30.300 0.124 0.000 0.870 166 R HN -0.264 7.978 8.270 -0.047 0.000 0.451 167 L N -7.812 113.427 121.223 0.027 0.000 2.529 167 L HA 0.314 4.669 4.340 0.025 0.000 0.223 167 L C -0.176 176.679 176.870 -0.025 0.000 1.113 167 L CA 0.519 55.371 54.840 0.019 0.000 0.861 167 L CB -0.094 41.996 42.059 0.051 0.000 1.012 167 L HN 0.128 8.266 8.230 0.038 0.115 0.461 168 A N -2.482 120.318 122.820 -0.033 0.000 2.239 168 A HA -0.085 4.206 4.320 -0.049 0.000 0.209 168 A C -0.545 177.005 177.584 -0.057 0.000 1.171 168 A CA 0.819 52.827 52.037 -0.048 0.000 0.768 168 A CB 0.320 19.289 19.000 -0.052 0.000 0.790 168 A HN -0.699 7.268 8.150 -0.032 0.164 0.478 169 V N 0.055 119.939 119.914 -0.051 0.000 2.407 169 V HA 0.235 4.325 4.120 -0.049 0.000 0.291 169 V C -1.678 174.398 176.094 -0.030 0.000 1.018 169 V CA -1.672 60.601 62.300 -0.045 0.000 0.842 169 V CB 1.410 33.203 31.823 -0.050 0.000 0.996 169 V HN -0.731 7.351 8.190 -0.042 0.083 0.426 170 T N 4.278 118.815 114.554 -0.028 0.000 0.541 170 T HA -0.264 4.082 4.350 -0.006 0.000 0.774 170 T C -0.474 174.229 174.700 0.005 0.000 0.992 170 T CA 1.442 63.538 62.100 -0.006 0.000 4.077 170 T CB -0.188 68.684 68.868 0.007 0.000 2.303 170 T HN 0.595 8.814 8.240 -0.034 0.000 0.398 171 N N 1.834 120.564 118.700 0.051 0.000 2.270 171 N HA -0.316 4.497 4.740 0.121 0.000 0.181 171 N C 1.582 177.173 175.510 0.134 0.000 1.016 171 N CA 2.340 55.483 53.050 0.155 0.000 0.870 171 N CB -0.106 38.550 38.487 0.281 0.000 0.979 171 N HN 0.630 9.041 8.380 0.051 0.000 0.431 172 T N -0.462 114.140 114.554 0.079 0.000 2.653 172 T HA -0.356 4.029 4.350 0.058 0.000 0.268 172 T C 0.962 175.699 174.700 0.061 0.000 1.035 172 T CA 4.116 66.252 62.100 0.060 0.000 1.154 172 T CB -0.863 68.030 68.868 0.040 0.000 0.862 172 T HN 0.376 8.629 8.240 0.063 0.025 0.441 173 T N 0.631 115.218 114.554 0.056 0.000 2.674 173 T HA -0.218 4.163 4.350 0.051 0.000 0.265 173 T C 0.393 175.138 174.700 0.075 0.000 1.039 173 T CA 2.630 64.763 62.100 0.056 0.000 1.150 173 T CB 0.244 69.137 68.868 0.043 0.000 0.864 173 T HN -0.228 8.040 8.240 0.047 0.000 0.427 174 M N -0.782 118.876 119.600 0.097 0.000 2.288 174 M HA -0.015 4.530 4.480 0.108 0.000 0.266 174 M C 0.346 176.741 176.300 0.158 0.000 1.072 174 M CA -0.007 55.372 55.300 0.132 0.000 1.132 174 M CB 0.652 33.330 32.600 0.130 0.000 1.386 174 M HN -0.785 7.559 8.290 0.091 0.000 0.432 175 T N -0.080 114.573 114.554 0.165 0.000 2.848 175 T HA -0.080 4.317 4.350 0.079 0.000 0.283 175 T C 1.325 176.052 174.700 0.045 0.000 0.919 175 T CA 0.313 62.465 62.100 0.087 0.000 1.071 175 T CB 0.139 69.025 68.868 0.030 0.000 0.912 175 T HN -0.154 8.191 8.240 0.176 0.000 0.570 176 G N 7.249 116.070 108.800 0.036 0.000 2.403 176 G HA2 -0.134 3.841 3.960 0.025 0.000 0.216 176 G HA3 -0.134 3.836 3.960 0.016 0.000 0.216 176 G C -0.372 174.528 174.900 0.000 0.000 1.154 176 G CA 1.357 46.468 45.100 0.019 0.000 0.784 176 G HN 0.203 8.521 8.290 0.046 0.000 0.538 177 T N -2.443 112.103 114.554 -0.013 0.000 3.517 177 T HA -0.077 4.262 4.350 -0.018 0.000 0.190 177 T C -1.511 173.166 174.700 -0.038 0.000 0.906 177 T CA 0.018 62.104 62.100 -0.024 0.000 1.009 177 T CB 1.144 69.994 68.868 -0.030 0.000 1.158 177 T HN -0.631 7.601 8.240 -0.015 0.000 0.312 178 V N 3.847 123.732 119.914 -0.049 0.000 2.376 178 V HA 0.153 4.231 4.120 -0.070 0.000 0.287 178 V C -1.735 174.307 176.094 -0.087 0.000 1.015 178 V CA -0.751 61.509 62.300 -0.066 0.000 0.834 178 V CB 1.148 32.937 31.823 -0.057 0.000 1.001 178 V HN -0.151 8.011 8.190 -0.047 0.000 0.428 179 L N 7.753 128.890 121.223 -0.143 0.000 2.727 179 L HA 0.175 4.431 4.340 -0.142 0.000 0.255 179 L C -1.432 175.165 176.870 -0.455 0.000 0.983 179 L CA 0.032 54.738 54.840 -0.224 0.000 0.945 179 L CB 1.699 43.659 42.059 -0.166 0.000 1.242 179 L HN 0.110 8.250 8.230 -0.151 0.000 0.449 180 K N 4.090 124.326 120.400 -0.273 0.000 6.357 180 K HA -0.334 3.923 4.320 -0.104 0.000 0.664 180 K C -0.436 176.060 176.600 -0.173 0.000 1.803 180 K CA 0.592 56.753 56.287 -0.210 0.000 1.595 180 K CB 0.188 32.578 32.500 -0.183 0.000 1.816 180 K HN 0.250 8.403 8.250 -0.162 0.000 0.323 181 M N 2.014 121.562 119.600 -0.086 0.000 2.159 181 M HA -0.200 4.242 4.480 -0.062 0.000 0.263 181 M C -0.447 175.839 176.300 -0.023 0.000 1.063 181 M CA 1.853 57.121 55.300 -0.052 0.000 1.110 181 M CB 0.069 32.650 32.600 -0.033 0.000 1.374 181 M HN 0.271 8.520 8.290 -0.068 0.000 0.411 182 T N -3.279 111.272 114.554 -0.005 0.000 2.743 182 T HA -0.042 4.319 4.350 0.018 0.000 0.290 182 T C 0.356 175.093 174.700 0.062 0.000 0.908 182 T CA -0.813 61.301 62.100 0.024 0.000 1.092 182 T CB -0.546 68.338 68.868 0.026 0.000 0.882 182 T HN -0.550 7.667 8.240 -0.012 0.015 0.531 183 D N 7.980 128.415 120.400 0.059 0.000 2.103 183 D HA -0.536 4.182 4.640 0.130 0.000 0.190 183 D C 1.518 177.877 176.300 0.098 0.000 0.997 183 D CA 4.542 58.597 54.000 0.091 0.000 0.833 183 D CB 0.665 41.500 40.800 0.059 0.000 0.961 183 D HN 0.243 8.635 8.370 0.038 0.000 0.447 184 R N -2.631 117.906 120.500 0.062 0.000 2.092 184 R HA -0.259 4.107 4.340 0.045 0.000 0.231 184 R C 1.986 178.317 176.300 0.051 0.000 1.119 184 R CA 2.981 59.109 56.100 0.048 0.000 0.970 184 R CB -1.246 29.073 30.300 0.033 0.000 0.864 184 R HN 0.098 8.398 8.270 0.050 0.000 0.440 185 S N -1.221 114.515 115.700 0.060 0.000 2.383 185 S HA -0.258 4.232 4.470 0.034 0.000 0.227 185 S C 1.738 176.396 174.600 0.097 0.000 1.026 185 S CA 3.109 61.343 58.200 0.057 0.000 0.981 185 S CB -0.878 62.350 63.200 0.047 0.000 0.818 185 S HN 0.009 8.354 8.310 0.058 0.000 0.472 186 H N 3.604 122.680 119.070 0.010 0.000 2.256 186 H HA -0.357 4.210 4.556 0.017 0.000 0.299 186 H C 1.950 177.289 175.328 0.018 0.000 1.071 186 H CA 4.105 60.163 56.048 0.016 0.000 1.280 186 H CB 0.614 30.387 29.762 0.018 0.000 1.370 186 H HN 0.255 8.466 8.280 0.200 0.189 0.490 187 R N -2.464 118.001 120.500 -0.059 0.000 2.152 187 R HA -0.369 3.811 4.340 -0.267 0.000 0.232 187 R C 2.585 178.842 176.300 -0.070 0.000 1.117 187 R CA 3.215 59.239 56.100 -0.127 0.000 0.981 187 R CB -0.555 29.715 30.300 -0.048 0.000 0.870 187 R HN 0.253 8.569 8.270 0.076 0.000 0.451 188 Q N -0.318 119.468 119.800 -0.023 0.000 2.016 188 Q HA -0.220 4.114 4.340 -0.009 0.000 0.200 188 Q C 2.360 178.344 176.000 -0.026 0.000 0.978 188 Q CA 2.752 58.547 55.803 -0.013 0.000 0.833 188 Q CB -0.506 28.232 28.738 -0.001 0.000 0.895 188 Q HN 0.449 8.599 8.270 0.002 0.121 0.427 189 K N -0.162 120.223 120.400 -0.024 0.000 2.026 189 K HA -0.218 4.079 4.320 -0.038 0.000 0.208 189 K C 2.493 179.079 176.600 -0.025 0.000 1.048 189 K CA 2.308 58.581 56.287 -0.024 0.000 0.929 189 K CB -0.468 32.033 32.500 0.003 0.000 0.713 189 K HN -0.205 8.040 8.250 -0.008 0.000 0.439 190 L N -1.776 119.408 121.223 -0.066 0.000 2.017 190 L HA -0.309 4.022 4.340 -0.015 0.000 0.208 190 L C 1.942 178.788 176.870 -0.039 0.000 1.073 190 L CA 3.399 58.196 54.840 -0.071 0.000 0.745 190 L CB -1.381 40.564 42.059 -0.189 0.000 0.894 190 L HN 0.358 8.525 8.230 -0.105 0.000 0.432 191 Q N -0.755 119.014 119.800 -0.051 0.000 2.084 191 Q HA -0.319 4.003 4.340 -0.030 0.000 0.202 191 Q C 2.756 178.760 176.000 0.006 0.000 0.978 191 Q CA 3.027 58.814 55.803 -0.026 0.000 0.844 191 Q CB -0.251 28.471 28.738 -0.028 0.000 0.898 191 Q HN 0.315 8.422 8.270 -0.073 0.119 0.426 192 L N -0.121 121.111 121.223 0.015 0.000 1.989 192 L HA -0.267 4.116 4.340 0.073 0.000 0.211 192 L C 2.688 179.602 176.870 0.073 0.000 1.071 192 L CA 3.346 58.217 54.840 0.051 0.000 0.749 192 L CB -0.652 41.417 42.059 0.017 0.000 0.890 192 L HN 0.260 8.489 8.230 -0.002 0.000 0.431 193 K N -2.276 118.157 120.400 0.055 0.000 2.098 193 K HA -0.200 4.169 4.320 0.081 0.000 0.203 193 K C 2.468 179.129 176.600 0.102 0.000 1.051 193 K CA 2.593 58.922 56.287 0.070 0.000 0.957 193 K CB -0.655 31.882 32.500 0.061 0.000 0.738 193 K HN -0.130 8.139 8.250 0.031 0.000 0.447 194 A N 1.081 123.956 122.820 0.092 0.000 1.898 194 A HA -0.091 4.334 4.320 0.176 0.000 0.216 194 A C 1.779 179.409 177.584 0.077 0.000 1.181 194 A CA 2.924 55.026 52.037 0.108 0.000 0.620 194 A CB -0.469 18.571 19.000 0.066 0.000 0.819 194 A HN 0.396 8.476 8.150 0.061 0.106 0.442 195 L N -1.637 119.609 121.223 0.037 0.000 2.056 195 L HA -0.294 4.031 4.340 -0.024 0.000 0.207 195 L C 1.404 178.298 176.870 0.041 0.000 1.078 195 L CA 2.787 57.631 54.840 0.006 0.000 0.749 195 L CB -0.336 41.712 42.059 -0.019 0.000 0.901 195 L HN 0.047 8.185 8.230 0.032 0.111 0.433 196 D N -2.562 117.885 120.400 0.079 0.000 2.178 196 D HA -0.304 4.392 4.640 0.094 0.000 0.201 196 D C 1.818 178.234 176.300 0.192 0.000 0.980 196 D CA 3.379 57.448 54.000 0.116 0.000 0.842 196 D CB -0.040 40.828 40.800 0.114 0.000 0.948 196 D HN -0.008 8.409 8.370 0.078 0.000 0.472 197 T N 1.586 116.265 114.554 0.209 0.000 2.812 197 T HA -0.200 4.435 4.350 0.376 -0.059 0.264 197 T C 2.148 176.975 174.700 0.211 0.000 1.042 197 T CA 4.498 66.779 62.100 0.303 0.000 1.140 197 T CB -0.055 69.066 68.868 0.422 0.000 0.870 197 T HN -0.104 8.130 8.240 0.172 0.109 0.445 198 V N -0.767 119.225 119.914 0.129 0.000 2.809 198 V HA -0.275 3.942 4.120 0.162 0.000 0.256 198 V C 0.321 176.454 176.094 0.065 0.000 1.080 198 V CA 2.983 65.326 62.300 0.071 0.000 1.102 198 V CB -0.907 30.848 31.823 -0.114 0.000 0.705 198 V HN -0.016 8.159 8.190 0.105 0.078 0.475 199 L N -1.736 119.524 121.223 0.061 0.000 2.185 199 L HA -0.203 4.116 4.340 -0.035 0.000 0.198 199 L C 2.623 179.589 176.870 0.160 0.000 1.079 199 L CA 2.643 57.504 54.840 0.035 0.000 0.780 199 L CB 0.051 42.089 42.059 -0.035 0.000 0.955 199 L HN -0.389 7.856 8.230 0.079 0.032 0.462 200 F N -0.442 119.548 119.950 0.068 0.000 2.298 200 F HA -0.110 4.487 4.527 0.117 0.000 0.282 200 F C 0.139 175.995 175.800 0.092 0.000 1.045 200 F CA 1.214 59.272 58.000 0.097 0.000 1.280 200 F CB 3.239 42.297 39.000 0.096 0.000 1.114 200 F HN 0.160 8.525 8.300 0.309 0.121 0.546 201 G N 0.000 109.058 108.800 0.430 0.000 5.446 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 201 G CA 0.000 45.277 45.100 0.295 0.000 0.502 201 G HN 0.000 8.580 8.290 0.484 0.000 0.925